smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2C(O)=C1c1ccccc1 ZINC000000001925 187244598 /nfs/dbraw/zinc/24/45/98/187244598.db2.gz AAZXOZJBHDWFHY-UHFFFAOYSA-N 0 1 222.243 3.309 50 30 BGEAMN Cc1ccc(N=C2NC(=N)c3ccccc32)cc1C ZINC000000090892 178359347 /nfs/dbraw/zinc/35/93/47/178359347.db2.gz JXKGRWTUSHVHIN-UHFFFAOYSA-N 0 1 249.317 3.310 50 30 BGEAMN CSc1[nH]nc(-c2ccc(Cl)cc2)c1C#N ZINC000000095397 388605342 /nfs/dbraw/zinc/60/53/42/388605342.db2.gz KRQSUBRVYHNKPM-UHFFFAOYSA-N 0 1 249.726 3.324 50 30 BGEAMN CSc1[nH]nc(-c2cccc(Cl)c2)c1C#N ZINC000000095672 342674158 /nfs/dbraw/zinc/67/41/58/342674158.db2.gz IQSXGGIRWJVBBU-UHFFFAOYSA-N 0 1 249.726 3.324 50 30 BGEAMN Cc1ccc(C)n1N(C)c1cccc(F)c1C#N ZINC000000140604 369362792 /nfs/dbraw/zinc/36/27/92/369362792.db2.gz ONNZYZJZJFDZKF-UHFFFAOYSA-N 0 1 243.285 3.015 50 30 BGEAMN O/N=C/c1ccc(-c2ccc(F)cc2F)o1 ZINC000000142053 383833691 /nfs/dbraw/zinc/83/36/91/383833691.db2.gz PKVHSVXRAMXKCN-MKMNVTDBSA-N 0 1 223.178 3.033 50 30 BGEAMN C/C(COc1ccc(Cl)cc1Cl)=N\O ZINC000000150755 188098914 /nfs/dbraw/zinc/09/89/14/188098914.db2.gz DDTXAQWIBJLJHJ-WUXMJOGZSA-N 0 1 234.082 3.222 50 30 BGEAMN C=C(C)C[N@H+](CC)Cc1cc(Cl)ccc1[O-] ZINC000000214366 587543411 /nfs/dbraw/zinc/54/34/11/587543411.db2.gz LBYYIYJRUNEUBL-UHFFFAOYSA-N 0 1 239.746 3.444 50 30 BGEAMN C=C(C)C[N@@H+](CC)Cc1cc(Cl)ccc1[O-] ZINC000000214366 587543410 /nfs/dbraw/zinc/54/34/10/587543410.db2.gz LBYYIYJRUNEUBL-UHFFFAOYSA-N 0 1 239.746 3.444 50 30 BGEAMN C=C(C)C[N@H+](CC)Cc1cc(Cl)ccc1O ZINC000000214366 587543409 /nfs/dbraw/zinc/54/34/09/587543409.db2.gz LBYYIYJRUNEUBL-UHFFFAOYSA-N 0 1 239.746 3.444 50 30 BGEAMN Oc1ccc(C=Nc2ccc3nc[nH]c3c2)cc1 ZINC000000218579 183267385 /nfs/dbraw/zinc/26/73/85/183267385.db2.gz XNLAEMABLHILHH-OVCLIPMQSA-N 0 1 237.262 3.019 50 30 BGEAMN C=C1C(=O)c2ccccc2C(O)=C1SC(C)C ZINC000000402481 168087973 /nfs/dbraw/zinc/08/79/73/168087973.db2.gz JBMPJFZKNXELGQ-UHFFFAOYSA-N 0 1 246.331 3.481 50 30 BGEAMN Oc1ccccc1C=Nc1ccc2nc[nH]c2c1 ZINC000001021159 183299368 /nfs/dbraw/zinc/29/93/68/183299368.db2.gz OUZNWSTZVKWVOF-OVCLIPMQSA-N 0 1 237.262 3.019 50 30 BGEAMN CCCCCCCCCCOC(=O)[C@H](N)CC ZINC000001950454 342713591 /nfs/dbraw/zinc/71/35/91/342713591.db2.gz SVNJSMWFPUOIBO-CYBMUJFWSA-N 0 1 243.391 3.408 50 30 BGEAMN CCCCCCCCCCOC(=O)[C@@H](N)CC ZINC000001950455 342713692 /nfs/dbraw/zinc/71/36/92/342713692.db2.gz SVNJSMWFPUOIBO-ZDUSSCGKSA-N 0 1 243.391 3.408 50 30 BGEAMN CCCCCCCCc1n[nH]c(SC)n1 ZINC000002117681 363201036 /nfs/dbraw/zinc/20/10/36/363201036.db2.gz JDGCBFNNEBMYSD-UHFFFAOYSA-N 0 1 227.377 3.430 50 30 BGEAMN CCCCCCCCc1nnc(SC)[nH]1 ZINC000002117681 363201030 /nfs/dbraw/zinc/20/10/30/363201030.db2.gz JDGCBFNNEBMYSD-UHFFFAOYSA-N 0 1 227.377 3.430 50 30 BGEAMN CCCCCCCCCCN1CCOCC1 ZINC000002149876 385840563 /nfs/dbraw/zinc/84/05/63/385840563.db2.gz KAXVRMIUQJXONY-UHFFFAOYSA-N 0 1 227.392 3.459 50 30 BGEAMN N#CCCNCC1(c2ccccc2)CCCC1 ZINC000002477224 371556721 /nfs/dbraw/zinc/55/67/21/371556721.db2.gz FBSKDHFNPLQNGJ-UHFFFAOYSA-N 0 1 228.339 3.002 50 30 BGEAMN N#CC=C(O)c1ccccc1-c1ccccc1 ZINC000002579805 181034783 /nfs/dbraw/zinc/03/47/83/181034783.db2.gz YCJFPYXEQZSOHU-UHFFFAOYSA-N 0 1 221.259 3.450 50 30 BGEAMN N#CC=C(O)c1ccc(-c2ccccc2)cc1 ZINC000002579806 181034049 /nfs/dbraw/zinc/03/40/49/181034049.db2.gz BZAJCNCPXHAXBZ-UHFFFAOYSA-N 0 1 221.259 3.450 50 30 BGEAMN FC(F)(F)c1ccccc1NC1=NCCC1 ZINC000002638114 385094743 /nfs/dbraw/zinc/09/47/43/385094743.db2.gz OTEBHYPFOPLAGF-UHFFFAOYSA-N 0 1 228.217 3.119 50 30 BGEAMN C=CCSc1nc2ccc(C)cc2[nH]1 ZINC000002715341 411301820 /nfs/dbraw/zinc/30/18/20/411301820.db2.gz MAVROOKMSMTGKO-UHFFFAOYSA-N 0 1 204.298 3.149 50 30 BGEAMN CCSC(=N)Nc1ccc(C(F)(F)F)cc1 ZINC000003872533 352382735 /nfs/dbraw/zinc/38/27/35/352382735.db2.gz LCMOXIFARISMOH-UHFFFAOYSA-N 0 1 248.273 3.405 50 30 in-vivo BGEAMN O=C(/C=C/c1ccc(F)cc1)c1ccccc1O ZINC000003897184 181836861 /nfs/dbraw/zinc/83/68/61/181836861.db2.gz BGVXUADKPAJQBF-JXMROGBWSA-N 0 1 242.249 3.427 50 30 BGEAMN O=C(/C=C\c1ccccc1)c1ccccc1O ZINC000003965593 384035349 /nfs/dbraw/zinc/03/53/49/384035349.db2.gz AETKQQBRKSELEL-KHPPLWFESA-N 0 1 224.259 3.288 50 30 BGEAMN C(=NNc1nc2ccccc2[nH]1)c1cccs1 ZINC000004114764 166229954 /nfs/dbraw/zinc/22/99/54/166229954.db2.gz OWKAHRHEDRVZBK-MDWZMJQESA-N 0 1 242.307 3.070 50 30 BGEAMN O=C1CCCCC1C=Nc1ccc(Cl)cn1 ZINC000004195423 372162583 /nfs/dbraw/zinc/16/25/83/372162583.db2.gz SMFYRXPDOJIFSK-CLFYSBASSA-N 0 1 236.702 3.174 50 30 BGEAMN O=C(/C=C/c1cccs1)c1ccccc1O ZINC000004280784 388577460 /nfs/dbraw/zinc/57/74/60/388577460.db2.gz KROMWFWQAIFUPA-BQYQJAHWSA-N 0 1 230.288 3.350 50 30 BGEAMN CC1(C)CCN(Cc2ccccc2)[C@@H]1CC#N ZINC000004338064 342853516 /nfs/dbraw/zinc/85/35/16/342853516.db2.gz UGBCOCYTKGKWNQ-CQSZACIVSA-N 0 1 228.339 3.201 50 30 BGEAMN CC1(C)CCN(Cc2ccccc2)[C@H]1CC#N ZINC000004338065 342853764 /nfs/dbraw/zinc/85/37/64/342853764.db2.gz UGBCOCYTKGKWNQ-AWEZNQCLSA-N 0 1 228.339 3.201 50 30 BGEAMN CN=C(Nc1cc(C)c(C)cc1C)SC ZINC000004347968 342747268 /nfs/dbraw/zinc/74/72/68/342747268.db2.gz VHZFJXHQEBAIIV-UHFFFAOYSA-N 0 1 222.357 3.373 50 30 BGEAMN O=C(/C=C/c1cccc(F)c1)c1ccccc1O ZINC000004582892 181840055 /nfs/dbraw/zinc/84/00/55/181840055.db2.gz YIYXRAZENVLXMP-CMDGGOBGSA-N 0 1 242.249 3.427 50 30 BGEAMN Cc1cccc(N=CCC(=O)c2ccccc2)n1 ZINC000004663262 179121259 /nfs/dbraw/zinc/12/12/59/179121259.db2.gz JNLYASLIVXRAAS-ZHACJKMWSA-N 0 1 238.290 3.199 50 30 BGEAMN C(=NNc1nc2ccccc2[nH]1)c1ccccc1 ZINC000004714768 166229665 /nfs/dbraw/zinc/22/96/65/166229665.db2.gz OEVCAFXADCPZLF-XNTDXEJSSA-N 0 1 236.278 3.009 50 30 BGEAMN Clc1ccc(C=NNc2ccccn2)cc1 ZINC000004737975 344151919 /nfs/dbraw/zinc/15/19/19/344151919.db2.gz UJJDNCIXHPXARW-OQLLNIDSSA-N 0 1 231.686 3.181 50 30 BGEAMN C=CCNCc1cc(Cl)ccc1OCC ZINC000004856673 384086560 /nfs/dbraw/zinc/08/65/60/384086560.db2.gz WUCWQKLFAZSRKC-UHFFFAOYSA-N 0 1 225.719 3.014 50 30 BGEAMN O=C(/C=C/c1cccs1)c1cc(F)ccc1O ZINC000004865541 384179024 /nfs/dbraw/zinc/17/90/24/384179024.db2.gz VIZDSJZHPSTEAA-GQCTYLIASA-N 0 1 248.278 3.489 50 30 BGEAMN O=C(/C=C/c1ccccc1F)c1ccccc1O ZINC000004888354 384189664 /nfs/dbraw/zinc/18/96/64/384189664.db2.gz CTLIGLJKORYDHV-MDZDMXLPSA-N 0 1 242.249 3.427 50 30 BGEAMN C=CCSc1nc2ccc(OCC)cc2[nH]1 ZINC000004893801 386790330 /nfs/dbraw/zinc/79/03/30/386790330.db2.gz CQWSGRBKHOEZIF-UHFFFAOYSA-N 0 1 234.324 3.240 50 30 BGEAMN C=CC[C@@H](C(=O)c1ccccc1)N1CCCCC1 ZINC000004952088 343273447 /nfs/dbraw/zinc/27/34/47/343273447.db2.gz YDQMSZAKZSJOMG-HNNXBMFYSA-N 0 1 243.350 3.300 50 30 BGEAMN C=CC[C@H](C(=O)c1ccccc1)N1CCCCC1 ZINC000004952090 538726494 /nfs/dbraw/zinc/72/64/94/538726494.db2.gz YDQMSZAKZSJOMG-OAHLLOKOSA-N 0 1 243.350 3.300 50 30 BGEAMN C=CCOc1ccc(CNCc2ccco2)cc1 ZINC000005019468 188052254 /nfs/dbraw/zinc/05/22/54/188052254.db2.gz KXXMJKWJIPZINJ-UHFFFAOYSA-N 0 1 243.306 3.134 50 30 BGEAMN C(=NNc1nc2ccccc2o1)c1ccccc1 ZINC000005369848 166229668 /nfs/dbraw/zinc/22/96/68/166229668.db2.gz CEWLTJQGIPIEPF-XNTDXEJSSA-N 0 1 237.262 3.274 50 30 BGEAMN C(=NNc1ccc2ccccc2n1)c1ccccn1 ZINC000005614735 166229575 /nfs/dbraw/zinc/22/95/75/166229575.db2.gz RQKUHYQNHJJIFO-GZTJUZNOSA-N 0 1 248.289 3.076 50 30 BGEAMN C(=NNc1nc2ccccc2[nH]1)c1ccccc1 ZINC000005646790 350010137 /nfs/dbraw/zinc/01/01/37/350010137.db2.gz OEVCAFXADCPZLF-UHFFFAOYSA-N 0 1 236.278 3.009 50 30 BGEAMN C=CCSc1nc(-c2ccc(C)cc2)n[nH]1 ZINC000005868142 386383199 /nfs/dbraw/zinc/38/31/99/386383199.db2.gz FRJGNGVKUVZOJG-UHFFFAOYSA-N 0 1 231.324 3.058 50 30 BGEAMN O=[N+]([O-])c1ccccc1NN=Cc1cccs1 ZINC000005946021 342771813 /nfs/dbraw/zinc/77/18/13/342771813.db2.gz FARJTYMPQDVECZ-XYOKQWHBSA-N 0 1 247.279 3.102 50 30 BGEAMN C=C(C)C[N@H+](CC)Cc1cccc(OCC)c1O ZINC000006274625 188224970 /nfs/dbraw/zinc/22/49/70/188224970.db2.gz YBPQKZSTVKQAQW-UHFFFAOYSA-N 0 1 249.354 3.189 50 30 BGEAMN Oc1c(Cl)cc(Cl)cc1/C=N/C1CC1 ZINC000006508360 188102752 /nfs/dbraw/zinc/10/27/52/188102752.db2.gz OPBQUDMOLNAFGH-WLRTZDKTSA-N 0 1 230.094 3.280 50 30 BGEAMN CCOc1ccc2[nH]c(=S)c(C#N)cc2c1 ZINC000006533546 342779139 /nfs/dbraw/zinc/77/91/39/342779139.db2.gz HQDPJMSNEPREOL-UHFFFAOYSA-N 0 1 230.292 3.168 50 30 BGEAMN C=CCSc1nc2cccc(C)c2[nH]1 ZINC000006748341 386831831 /nfs/dbraw/zinc/83/18/31/386831831.db2.gz KGYXMMMCAZLFDN-UHFFFAOYSA-N 0 1 204.298 3.149 50 30 BGEAMN O=C1C=C(NNc2ccc(Cl)cc2)CCC1 ZINC000006829103 182725213 /nfs/dbraw/zinc/72/52/13/182725213.db2.gz JXNOLRGMLTVKMK-PTNGSMBKSA-N 0 1 236.702 3.251 50 30 BGEAMN C=CCNCc1ccc(Cl)cc1Cl ZINC000006855894 386830698 /nfs/dbraw/zinc/83/06/98/386830698.db2.gz OBYDBQYKTMRHMK-UHFFFAOYSA-N 0 1 216.111 3.269 50 30 BGEAMN C=CCNCc1cccc(Cl)c1Cl ZINC000006855931 386831385 /nfs/dbraw/zinc/83/13/85/386831385.db2.gz RBPMZIAUEBQZTK-UHFFFAOYSA-N 0 1 216.111 3.269 50 30 BGEAMN O/N=C/c1ccccc1OCc1cccc(F)c1 ZINC000006926834 387872646 /nfs/dbraw/zinc/87/26/46/387872646.db2.gz JFUPGXYZUNXGHZ-CXUHLZMHSA-N 0 1 245.253 3.213 50 30 BGEAMN C=CCNCc1cc(Cl)cc(Cl)c1OC ZINC000008469564 342799463 /nfs/dbraw/zinc/79/94/63/342799463.db2.gz DFRXLDWEIKIINV-UHFFFAOYSA-N 0 1 246.137 3.278 50 30 BGEAMN O/N=C/c1ccccc1Oc1ccccc1 ZINC000008649072 398329202 /nfs/dbraw/zinc/32/92/02/398329202.db2.gz IIQBJMKPYCLIAD-GXDHUFHOSA-N 0 1 213.236 3.287 50 30 BGEAMN O/N=C\c1ccccc1Oc1ccc(F)cc1 ZINC000008781746 384217387 /nfs/dbraw/zinc/21/73/87/384217387.db2.gz QWFPFUYGALRYMA-DHDCSXOGSA-N 0 1 231.226 3.426 50 30 BGEAMN C=C(C)CSc1nc(-c2ccccc2F)n[nH]1 ZINC000009155465 373484031 /nfs/dbraw/zinc/48/40/31/373484031.db2.gz QDWSOLZFQKYDKU-UHFFFAOYSA-N 0 1 249.314 3.279 50 30 BGEAMN C=CCNCc1[nH]c2ccccc2c1Cl ZINC000009193804 388423514 /nfs/dbraw/zinc/42/35/14/388423514.db2.gz WCOQZMLPMUTCPI-UHFFFAOYSA-N 0 1 220.703 3.097 50 30 BGEAMN O=C(/C=C/c1ccccc1)c1ccccc1O ZINC000012359992 384313769 /nfs/dbraw/zinc/31/37/69/384313769.db2.gz AETKQQBRKSELEL-ZHACJKMWSA-N 0 1 224.259 3.288 50 30 biogenic,in-vivo BGEAMN COc1ccc(Oc2ccccc2/C=N/O)cc1 ZINC000013113916 175173589 /nfs/dbraw/zinc/17/35/89/175173589.db2.gz VQIZBHKIVMCESZ-XNTDXEJSSA-N 0 1 243.262 3.296 50 30 BGEAMN CCc1ccc(N=C2NC(=N)c3ccccc32)cc1 ZINC000013114113 371008301 /nfs/dbraw/zinc/00/83/01/371008301.db2.gz SLJCMMGFIBWMMQ-UHFFFAOYSA-N 0 1 249.317 3.256 50 30 BGEAMN C=C(C)[C@@H]1CC=C(CN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000013468379 343089557 /nfs/dbraw/zinc/08/95/57/343089557.db2.gz HABGVALJRPPCLM-IJEWVQPXSA-N 0 1 249.398 3.398 50 30 BGEAMN C=C(C)[C@H]1CC=C(CN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000013468381 343089305 /nfs/dbraw/zinc/08/93/05/343089305.db2.gz HABGVALJRPPCLM-LZWOXQAQSA-N 0 1 249.398 3.398 50 30 BGEAMN CCCc1[nH]nc2c1/C(=N\OCC)CC(C)(C)C2 ZINC000013865275 342873204 /nfs/dbraw/zinc/87/32/04/342873204.db2.gz QFHQNBBVDSBWQI-ATVHPVEESA-N 0 1 249.358 3.075 50 30 BGEAMN Cc1ccc(N=C2NC(=N)c3ccccc32)c(C)c1 ZINC000016183798 178359939 /nfs/dbraw/zinc/35/99/39/178359939.db2.gz AGYIICBPHFMLLK-UHFFFAOYSA-N 0 1 249.317 3.101 50 30 BGEAMN N#Cc1ccc(-c2ccc3ccccc3c2)[nH]c1=O ZINC000016545882 181095056 /nfs/dbraw/zinc/09/50/56/181095056.db2.gz XNVHLMDZQHCXHH-UHFFFAOYSA-N 0 1 246.269 3.067 50 30 BGEAMN O=[N+]([O-])c1ccc(/C=N/C2CCCCC2)cc1 ZINC000017176459 363041343 /nfs/dbraw/zinc/04/13/43/363041343.db2.gz GSMPSKWDIFSIAR-GXDHUFHOSA-N 0 1 232.283 3.346 50 30 BGEAMN CC1(C)CC(=O)/C(=C\c2ccccc2)C(C)(C)N1 ZINC000017186005 363044255 /nfs/dbraw/zinc/04/42/55/363044255.db2.gz FPZFGZHDVKIEPV-JLHYYAGUSA-N 0 1 243.350 3.190 50 30 BGEAMN N#Cc1ccc(CN2CCc3ccccc3C2)cc1 ZINC000019472284 181105707 /nfs/dbraw/zinc/10/57/07/181105707.db2.gz NABAIZQIONKDGZ-UHFFFAOYSA-N 0 1 248.329 3.117 50 30 BGEAMN C=C(C)[C@@H]1CC=C(CN2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000019632664 356484395 /nfs/dbraw/zinc/48/43/95/356484395.db2.gz HABGVALJRPPCLM-IIAWOOMASA-N 0 1 249.398 3.398 50 30 BGEAMN C=CCNCc1cc(Cl)ccc1OCCC ZINC000020928862 166402026 /nfs/dbraw/zinc/40/20/26/166402026.db2.gz INLGIKBMXOQLMG-UHFFFAOYSA-N 0 1 239.746 3.404 50 30 BGEAMN C=C(C)CSc1nc(-c2ccc(C)cc2)n[nH]1 ZINC000021457081 386820612 /nfs/dbraw/zinc/82/06/12/386820612.db2.gz GTIYAFWTCBZOOF-UHFFFAOYSA-N 0 1 245.351 3.448 50 30 BGEAMN C=C(Cl)CSc1n[nH]c(C2CCCC2)n1 ZINC000021807420 187205800 /nfs/dbraw/zinc/20/58/00/187205800.db2.gz IWURVWCWYCQDHC-UHFFFAOYSA-N 0 1 243.763 3.307 50 30 BGEAMN C=C(Cl)CSc1nc(C2CCCC2)n[nH]1 ZINC000021807420 187205798 /nfs/dbraw/zinc/20/57/98/187205798.db2.gz IWURVWCWYCQDHC-UHFFFAOYSA-N 0 1 243.763 3.307 50 30 BGEAMN c1ccc2nc(N=NCc3ccncc3)ccc2c1 ZINC000030734579 166230382 /nfs/dbraw/zinc/23/03/82/166230382.db2.gz XFJYFGPKADPPTR-BOPFTXTBSA-N 0 1 248.289 3.076 50 30 BGEAMN C=C(C)CN1CCN(c2cccc(C)c2C)CC1 ZINC000032753281 132268139 /nfs/dbraw/zinc/26/81/39/132268139.db2.gz BZCJIOGSWKCRBZ-UHFFFAOYSA-N 0 1 244.382 3.002 50 30 BGEAMN C=C(C)CSc1n[nH]c(C2CCCC2)n1 ZINC000032905051 187372326 /nfs/dbraw/zinc/37/23/26/187372326.db2.gz VSEZCTOKPJPMLH-UHFFFAOYSA-N 0 1 223.345 3.131 50 30 BGEAMN C=C(C)CSc1nc(C2CCCC2)n[nH]1 ZINC000032905051 187372323 /nfs/dbraw/zinc/37/23/23/187372323.db2.gz 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398334840 /nfs/dbraw/zinc/33/48/40/398334840.db2.gz OPBQUDMOLNAFGH-ACAGNQJTSA-N 0 1 230.094 3.280 50 30 BGEAMN O=C1c2ccccc2C[C@@H]2CCCC(O)=C12 ZINC000100356711 384323620 /nfs/dbraw/zinc/32/36/20/384323620.db2.gz HSXQPMVKNQWABF-JTQLQIEISA-N 0 1 214.264 3.038 50 30 BGEAMN O=C1c2ccccc2C[C@H]2CCCC(O)=C12 ZINC000100356716 384323271 /nfs/dbraw/zinc/32/32/71/384323271.db2.gz HSXQPMVKNQWABF-SNVBAGLBSA-N 0 1 214.264 3.038 50 30 BGEAMN O=C1C=C(NNc2ccccc2)CCC1 ZINC000100401837 183024871 /nfs/dbraw/zinc/02/48/71/183024871.db2.gz OXNUQBRELMNADT-KAMYIIQDSA-N 0 1 202.257 3.080 50 30 BGEAMN Cc1ccc(C(=O)CC(=O)C(F)(F)F)s1 ZINC000100496898 178368899 /nfs/dbraw/zinc/36/88/99/178368899.db2.gz QVLKWIBADRVARB-XBXARRHUSA-N 0 1 236.214 3.243 50 30 BGEAMN CN(C)/C=N/c1sc2c(c1C#N)CCCCC2 ZINC000100758499 172352214 /nfs/dbraw/zinc/35/22/14/172352214.db2.gz JEIAUYARXNNCFA-OQLLNIDSSA-N 0 1 247.367 3.110 50 30 BGEAMN O/N=C/c1ccccc1OCc1ccccc1F ZINC000100895094 384658402 /nfs/dbraw/zinc/65/84/02/384658402.db2.gz NVNWFMDMGZSJLR-CXUHLZMHSA-N 0 1 245.253 3.213 50 30 BGEAMN O=C1CCCCC1C=Nc1ccc(Cl)cn1 ZINC000100916715 583968876 /nfs/dbraw/zinc/96/88/76/583968876.db2.gz SMFYRXPDOJIFSK-VQHVLOKHSA-N 0 1 236.702 3.174 50 30 BGEAMN O=C1C=CCC(Nc2cnc3ccccc3c2)=C1 ZINC000101035853 387298075 /nfs/dbraw/zinc/29/80/75/387298075.db2.gz WZNYHZSFASKEFU-UHFFFAOYSA-N 0 1 236.274 3.060 50 30 BGEAMN Cc1ccc(C(=O)CC(=O)C(F)(F)F)s1 ZINC000101372122 178368497 /nfs/dbraw/zinc/36/84/97/178368497.db2.gz QVLKWIBADRVARB-YWEYNIOJSA-N 0 1 236.214 3.243 50 30 BGEAMN Cc1cc(N=CCC(=O)c2ccc(C)cc2)no1 ZINC000104706229 178369964 /nfs/dbraw/zinc/36/99/64/178369964.db2.gz CDMPUYQIBIDDKH-FPLPWBNLSA-N 0 1 242.278 3.100 50 30 BGEAMN N#Cc1ccc2nc(-c3ccsc3)[nH]c2c1 ZINC000105668525 181131128 /nfs/dbraw/zinc/13/11/28/181131128.db2.gz PAPMVWGWFOUEMD-UHFFFAOYSA-N 0 1 225.276 3.163 50 30 BGEAMN O=C(/C=C\c1cccs1)c1ccc(O)c(F)c1 ZINC000169619596 397813285 /nfs/dbraw/zinc/81/32/85/397813285.db2.gz QOPDYAJVWHADGZ-XQRVVYSFSA-N 0 1 248.278 3.489 50 30 BGEAMN C/C=C\C(=O)N1C(C)=Cc2ccccc2C1C#N ZINC000210991415 350930554 /nfs/dbraw/zinc/93/05/54/350930554.db2.gz JEAMBLQHGGXDPU-JHAQOBCDSA-N 0 1 238.290 3.030 50 30 BGEAMN C/C=C\C(=O)N1C(C)=Cc2ccccc2C1C#N ZINC000210991446 350930681 /nfs/dbraw/zinc/93/06/81/350930681.db2.gz JEAMBLQHGGXDPU-XSHSDMCLSA-N 0 1 238.290 3.030 50 30 BGEAMN Cc1ccc([C@H]2CCCN2[C@H](C)CC#N)s1 ZINC000225250487 369122465 /nfs/dbraw/zinc/12/24/65/369122465.db2.gz GVHQEEZUPYJBRS-ZYHUDNBSSA-N 0 1 234.368 3.496 50 30 BGEAMN CC1(C#N)CCN(C/C=C/c2ccccc2)CC1 ZINC000227352239 350493360 /nfs/dbraw/zinc/49/33/60/350493360.db2.gz WJBSIFBHILGAGS-VMPITWQZSA-N 0 1 240.350 3.325 50 30 BGEAMN Cc1ccc([C@@H]2CCCN2[C@H](C)CC#N)s1 ZINC000240551674 525824573 /nfs/dbraw/zinc/82/45/73/525824573.db2.gz GVHQEEZUPYJBRS-PWSUYJOCSA-N 0 1 234.368 3.496 50 30 BGEAMN O=C1C=C(NNc2ccc(Cl)cc2)CCC1 ZINC000242543349 526964941 /nfs/dbraw/zinc/96/49/41/526964941.db2.gz JXNOLRGMLTVKMK-UHFFFAOYSA-N 0 1 236.702 3.251 50 30 BGEAMN Oc1ccc(C=Nc2ccc3nc[nH]c3c2)cc1 ZINC000252462930 363280017 /nfs/dbraw/zinc/28/00/17/363280017.db2.gz XNLAEMABLHILHH-UHFFFAOYSA-N 0 1 237.262 3.019 50 30 BGEAMN C(=NNc1nc2ccccc2[nH]1)c1cccs1 ZINC000252623657 518381631 /nfs/dbraw/zinc/38/16/31/518381631.db2.gz OWKAHRHEDRVZBK-UHFFFAOYSA-N 0 1 242.307 3.070 50 30 aggregator BGEAMN ON=C(c1ccc(OC(F)(F)F)cc1)C1CC1 ZINC000252631853 364506228 /nfs/dbraw/zinc/50/62/28/364506228.db2.gz VNHJMROYIWXWCA-UHFFFAOYSA-N 0 1 245.200 3.174 50 30 BGEAMN CC[C@@H](CC#N)NC1CC(C)(c2ccccc2)C1 ZINC000253424687 522464206 /nfs/dbraw/zinc/46/42/06/522464206.db2.gz JSSLBRIUYMUPEW-FHERZECASA-N 0 1 242.366 3.389 50 30 BGEAMN CC[C@H](CC#N)NC1CC(C)(c2ccccc2)C1 ZINC000253424689 522086782 /nfs/dbraw/zinc/08/67/82/522086782.db2.gz JSSLBRIUYMUPEW-QQFBHYJXSA-N 0 1 242.366 3.389 50 30 BGEAMN C(=NNc1ccc2ccccc2n1)c1ccccn1 ZINC000254136345 518381290 /nfs/dbraw/zinc/38/12/90/518381290.db2.gz RQKUHYQNHJJIFO-UHFFFAOYSA-N 0 1 248.289 3.076 50 30 BGEAMN C(=[NH+][N-]c1nc2ccccc2s1)c1ccc[nH]1 ZINC000254820277 388369564 /nfs/dbraw/zinc/36/95/64/388369564.db2.gz VZCRATLWIWTGCW-UHFFFAOYSA-N 0 1 242.307 3.070 50 30 BGEAMN C(=NNc1nc2ccccc2s1)c1ccc[nH]1 ZINC000254820277 388369562 /nfs/dbraw/zinc/36/95/62/388369562.db2.gz VZCRATLWIWTGCW-UHFFFAOYSA-N 0 1 242.307 3.070 50 30 BGEAMN CSC(N=CN(C)C)=Nc1c(C)cccc1C ZINC000334157445 525293311 /nfs/dbraw/zinc/29/33/11/525293311.db2.gz HLBZMPHBLBMYJZ-UHFFFAOYSA-N 0 1 249.383 3.244 50 30 BGEAMN CN(C)N=C1C=C(N2CCCCC2)CC(C)(C)C1 ZINC000334157737 521941116 /nfs/dbraw/zinc/94/11/16/521941116.db2.gz OWWKMNPPRNPJRQ-UHFFFAOYSA-N 0 1 249.402 3.094 50 30 BGEAMN